2-[(2-chloro-4-iodophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid

C12H14ClIN2O3S — CID 107605894

IUPAC2-[(2-chloro-4-iodophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)Nc1ccc(I)cc1Cl)C(=O)O
InChIInChI=1S/C12H14ClIN2O3S/c1-20-5-4-10(11(17)18)16-12(19)15-9-3-2-7(14)6-8(9)13/h2-3,6,10H,4-5H2,1H3,(H,17,18)(H2,15,16,19)
InChIKeyGGKDURKNOMMTGD-UHFFFAOYSA-N
MW428.68 g/mol
LogP3.27
Rot. Bonds6

About 2-[(2-chloro-4-iodophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid

2-[(2-chloro-4-iodophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid (PubChem CID 107605894) has the molecular formula C12H14ClIN2O3S and a molecular weight of 428.68 g/mol. Its IUPAC name is 2-[(2-chloro-4-iodophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[(2-chloro-4-iodophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
PubChem CID107605894
Molecular FormulaC12H14ClIN2O3S
Molecular Weight428.68 g/mol
Exact Mass427.95
IUPAC Name2-[(2-chloro-4-iodophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)Nc1ccc(I)cc1Cl)C(=O)O
InChIInChI=1S/C12H14ClIN2O3S/c1-20-5-4-10(11(17)18)16-12(19)15-9-3-2-7(14)6-8(9)13/h2-3,6,10H,4-5H2,1H3,(H,17,18)(H2,15,16,19)
InChIKeyGGKDURKNOMMTGD-UHFFFAOYSA-N
XLogP3.27
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.68
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[(2-chloro-4-iodophenyl)carbamoylamino]butanedioic acid
CID 107605873
(2S)-2-[(2-chloro-5-fluorophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 107529791
(2R)-2-[(2-chloro-5-cyanophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 104910469
(2R)-2-[(2,4-dibromophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 104910045
1-(2-chloro-4-iodophenyl)-3-propan-2-ylurea
CID 47202224
2-[(2-bromo-4-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 61181164
(2S)-2-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 107576373
(2R)-2-[(4-chloro-3-fluorophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 104910038
2-[(2-ethylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 3281721
2-[(2-bromophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 61190148
2-[(2,3-dimethylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 3693101
(2R)-2-[(4-fluoro-2-methoxyphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 104910096

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-4-iodophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[(2-chloro-4-iodophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid (CID 107605894) is 2-[(2-chloro-4-iodophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[(2-chloro-4-iodophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[(2-chloro-4-iodophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid is CSCCC(NC(=O)Nc1ccc(I)cc1Cl)C(=O)O.
What is the InChIKey of 2-[(2-chloro-4-iodophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid?
The InChIKey is GGKDURKNOMMTGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClIN2O3S/c1-20-5-4-10(11(17)18)16-12(19)15-9-3-2-7(14)6-8(9)13/h2-3,6,10H,4-5H2,1H3,(H,17,18)(H2,15,16,19).
What are the key properties of 2-[(2-chloro-4-iodophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid?
2-[(2-chloro-4-iodophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid has a molecular weight of 428.68 g/mol, XLogP of 3.27, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-4-iodophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 107605894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).